(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

C27H30FN3O3 — CID 26276806

IUPAC(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@](CC(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H30FN3O3/c1-29-24(32)17-27(26(29)34,22-8-4-5-9-23(22)28)18-25(33)31-14-12-30(13-15-31)21-11-10-19-6-2-3-7-20(19)16-21/h2-9,21H,10-18H2,1H3/t21-,27-/m1/s1
InChIKeyDKNAZJCWVWERLX-JIPXPUAJSA-N
MW463.55 g/mol
LogP2.54
Rot. Bonds4

About (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 26276806) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID26276806
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@](CC(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H30FN3O3/c1-29-24(32)17-27(26(29)34,22-8-4-5-9-23(22)28)18-25(33)31-14-12-30(13-15-31)21-11-10-19-6-2-3-7-20(19)16-21/h2-9,21H,10-18H2,1H3/t21-,27-/m1/s1
InChIKeyDKNAZJCWVWERLX-JIPXPUAJSA-N
XLogP2.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

3-(2-chlorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45183466
1-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 95726224
1-[2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 56883257
(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42169684
(3R)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42365792
(2-fluoro-4-methylphenyl)-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95708503
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 42369572
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168
(3S)-3-(2-chlorophenyl)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 125160353
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 126462173
3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45223572
3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45188300

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 26276806) is (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is CN1C(=O)C[C@@](CC(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is DKNAZJCWVWERLX-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-29-24(32)17-27(26(29)34,22-8-4-5-9-23(22)28)18-25(33)31-14-12-30(13-15-31)21-11-10-19-6-2-3-7-20(19)16-21/h2-9,21H,10-18H2,1H3/t21-,27-/m1/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 463.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 26276806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).